BaSr7Co4(CuO6)4

High-Entropy Materials HEA

MP-ID: mp-1076054 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

BaSr7Co4(CuO6)4

MP-ID

mp-1076054

Elements

Sites

Density

5.7074

g/cm³

Volume

472.66

Å³

Cell a

7.7896

Cell b

7.7896

Cell c

7.7896

α Angle

90.08

β Angle

90.08

γ Angle

90.08

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 23)

2θ	d (Å)	I	hkl
11.36	7.7896	1.3	(1,0,0)
22.83	3.8948	1.0	(2,0,0)
32.49	2.7559	100.0	(2,0,-2)
32.53	2.7522	99.7	(2,2,0)
40.08	2.2497	15.8	(2,2,-2)
40.16	2.2456	5.2	(2,2,2)
46.64	1.9474	73.1	(4,0,0)
57.96	1.5911	18.9	(4,-2,-2)
57.99	1.5904	37.7	(4,2,-2)
58.08	1.5882	18.8	(4,2,2)
68.04	1.3780	7.0	(4,-4,0)
68.04	1.3780	14.0	(4,0,-4)
68.14	1.3761	20.9	(4,4,0)
77.46	1.2322	5.4	(6,-2,0)
77.46	1.2322	10.8	(6,0,-2)
77.54	1.2311	10.7	(6,0,2)
77.54	1.2311	5.4	(6,2,0)
82.00	1.1751	1.5	(6,-2,-2)
82.05	1.1745	1.0	(6,-2,2)
82.05	1.1745	2.0	(6,2,-2)
82.15	1.1733	1.5	(6,2,2)
86.53	1.1249	10.5	(4,4,-4)
86.72	1.1228	3.5	(4,4,4)

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Energy Properties

Formation Energy/atom

-1.82706

eV/atom

Energy/atom

-6.26324

eV/atom

Energy above Hull

0.0606

eV/atom

Uncorrected Energy

-5.6872

eV/atom

Volume/atom

11.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.7055

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.035340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1643

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6796

J/mol·K

Ω Parameter

22.3530

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.451%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0358

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.240

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7234

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacjfww aaaczcgq aaadrwii

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076054

Reference Citation

The crystal structure and related material properties of BaSr7Co4(CuO6)4 were obtained from the Materials Project database (MP-ID: mp-1076054, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_BaSr7Co4(CuO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78961882
_cell_length_b   7.78961882
_cell_length_c   7.78961865
_cell_angle_alpha   90.07852889
_cell_angle_beta   90.07852889
_cell_angle_gamma   90.07853593
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr7Co4(CuO6)4
_chemical_formula_sum   'Ba1 Sr7 Co4 Cu4 O24'
_cell_volume   472.65840496
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.24904800  0.24904800  0.24904800  1.0
  Sr  Sr1  1  0.24799900  0.24799900  0.75196100  1.0
  Sr  Sr2  1  0.75177500  0.24788200  0.75177500  1.0
  Sr  Sr3  1  0.75196100  0.24799900  0.24799900  1.0
  Sr  Sr4  1  0.24788200  0.75177500  0.75177500  1.0
  Sr  Sr5  1  0.75189000  0.75189000  0.75189000  1.0
  Sr  Sr6  1  0.24799900  0.75196100  0.24799900  1.0
  Sr  Sr7  1  0.75177500  0.75177500  0.24788200  1.0
  Co  Co8  1  0.50096000  0.99991300  0.50096000  1.0
  Co  Co9  1  0.50096000  0.50096000  0.99991300  1.0
  Co  Co10  1  0.99991300  0.50096000  0.50096000  1.0
  Co  Co11  1  0.50121000  0.50121000  0.50121000  1.0
  Cu  Cu12  1  0.99971000  0.99971000  0.99971000  1.0
  Cu  Cu13  1  0.50046600  0.99974200  0.99974200  1.0
  Cu  Cu14  1  0.99974200  0.99974200  0.50046600  1.0
  Cu  Cu15  1  0.99974200  0.50046600  0.99974200  1.0
  O  O16  1  0.99370600  0.25120400  0.99370600  1.0
  O  O17  1  0.50655500  0.25451600  0.99436100  1.0
  O  O18  1  0.99436100  0.25451600  0.50655500  1.0
  O  O19  1  0.50502000  0.25495400  0.50502000  1.0
  O  O20  1  0.99856300  0.74894200  0.99856300  1.0
  O  O21  1  0.49965300  0.74591000  0.99920300  1.0
  O  O22  1  0.99920300  0.74591000  0.49965300  1.0
  O  O23  1  0.50080600  0.74528400  0.50080600  1.0
  O  O24  1  0.99856300  0.99856300  0.74894200  1.0
  O  O25  1  0.49965300  0.99920300  0.74591000  1.0
  O  O26  1  0.99370600  0.99370600  0.25120400  1.0
  O  O27  1  0.50655500  0.99436100  0.25451600  1.0
  O  O28  1  0.99920300  0.49965300  0.74591000  1.0
  O  O29  1  0.50080600  0.50080600  0.74528400  1.0
  O  O30  1  0.99436100  0.50655500  0.25451600  1.0
  O  O31  1  0.50502000  0.50502000  0.25495400  1.0
  O  O32  1  0.25120400  0.99370600  0.99370600  1.0
  O  O33  1  0.74894200  0.99856300  0.99856300  1.0
  O  O34  1  0.25451600  0.99436100  0.50655500  1.0
  O  O35  1  0.74591000  0.99920300  0.49965300  1.0
  O  O36  1  0.25451600  0.50655500  0.99436100  1.0
  O  O37  1  0.74591000  0.49965300  0.99920300  1.0
  O  O38  1  0.25495400  0.50502000  0.50502000  1.0
  O  O39  1  0.74528400  0.50080600  0.50080600  1.0

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